Editing Tmole.sub HowTo (section)

== Calling the correct module/link in tmole.sub ==

Turbomole can run individual parts of the calculations separately, like running just one link to do the SCF in Gaussian, but the most common usage is to use a script to combine all of the links (or modules, as they are called in Turbomole) together to run an optimization.

In the script, this is done in the final line, using the command '''jobex'''

This is called generally using...

 jobex > jobex.out

However, there are many options on how to run the optimization (see the manuals for more info), and in the sample tmole.sub script, you see how to call the jobex script for running a RI-DFT job with a maximum of 100 SCF steps, using the command...

 jobex -ri -c 100 > jobex.out

you can name the output anything you like, so, for example, jobex.out could be called water_test.out